(5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C34H37N11O3 — CID 157166302

About (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 157166302) has the molecular formula C34H37N11O3 and a molecular weight of 647.74 g/mol. Its IUPAC name is (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 157166302
• Molecular Formula: C34H37N11O3
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.31
• IUPAC Name: (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: COc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cn7)CC6)C5)C4=O)nc32)cn1
• InChI: InChI=1S/C34H37N11O3/c1-41-22-38-32(40-41)25-4-6-26(35-19-25)43-13-15-44(16-14-43)29(46)20-42-11-9-34(21-42)10-12-45(33(34)47)27-7-3-24-18-37-30(31(24)39-27)23-5-8-28(48-2)36-17-23/h3-8,17,19,22H,9-16,18,20-21H2,1-2H3/t34-/m0/s1
• InChIKey: AMYJBBVJYJUEEZ-UMSFTDKQSA-N
• XLogP: 1.80
• TPSA: 138.07 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 157166302) is (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is COc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cn7)CC6)C5)C4=O)nc32)cn1.

What is the InChIKey of (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is AMYJBBVJYJUEEZ-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H37N11O3/c1-41-22-38-32(40-41)25-4-6-26(35-19-25)43-13-15-44(16-14-43)29(46)20-42-11-9-34(21-42)10-12-45(33(34)47)27-7-3-24-18-37-30(31(24)39-27)23-5-8-28(48-2)36-17-23/h3-8,17,19,22H,9-16,18,20-21H2,1-2H3/t34-/m0/s1.

What are the key properties of (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 647.74 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 157166302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).